4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium tetrafluoroborate

C16H18BF4NO2 — CID 139055857

IUPAC4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium tetrafluoroborate
SMILESCOc1ccc(/C=C/c2cc[n+](C)cc2)cc1OC.F[B-](F)(F)F
InChIInChI=1S/C16H18NO2.BF4/c1-17-10-8-13(9-11-17)4-5-14-6-7-15(18-2)16(12-14)19-3;2-1(3,4)5/h4-12H,1-3H3;/q+1;-1/b5-4+;
InChIKeyJISBCSPTQSQTOY-FXRZFVDSSA-N
MW343.13 g/mol
LogP4.00
Rot. Bonds4

About 4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium tetrafluoroborate

4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium tetrafluoroborate (PubChem CID 139055857) has the molecular formula C16H18BF4NO2 and a molecular weight of 343.13 g/mol. Its IUPAC name is 4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium tetrafluoroborate
PubChem CID139055857
Molecular FormulaC16H18BF4NO2
Molecular Weight343.13 g/mol
Exact Mass343.14
IUPAC Name4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium tetrafluoroborate
SMILESCOc1ccc(/C=C/c2cc[n+](C)cc2)cc1OC.F[B-](F)(F)F
InChIInChI=1S/C16H18NO2.BF4/c1-17-10-8-13(9-11-17)4-5-14-6-7-15(18-2)16(12-14)19-3;2-1(3,4)5/h4-12H,1-3H3;/q+1;-1/b5-4+;
InChIKeyJISBCSPTQSQTOY-FXRZFVDSSA-N
XLogP4.00
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine
CID 127928
L-826,141
CID 9916436
4-[2-(4-Methoxy-phenyl)-vinyl]-pyridine
CID 735606
CT 1730; GR 259653X
CID 89809670
6,7-Dimethoxyisoquinoline
CID 177578
5-Hexyl-2-pyridin-4-yloxyphenol
CID 44450160
5-Hexyl-2-pyridin-2-yloxyphenol
CID 44450183
RG 13022
CID 5468216
3-{[(1E)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]methyl}pyridine
CID 6539771
(3-Pyridylmethylene)tetrahydronaphthalene 13b
CID 6539772
4-{[(1E)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]methyl}pyridine
CID 6539798
(4-Pyridylmethylene)tetrahydronaphthalene 14b
CID 6539799

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium tetrafluoroborate?
The IUPAC name of 4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium tetrafluoroborate (CID 139055857) is 4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium tetrafluoroborate.
What is the SMILES notation for 4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium tetrafluoroborate?
The canonical SMILES for 4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium tetrafluoroborate is COc1ccc(/C=C/c2cc[n+](C)cc2)cc1OC.F[B-](F)(F)F.
What is the InChIKey of 4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium tetrafluoroborate?
The InChIKey is JISBCSPTQSQTOY-FXRZFVDSSA-N. The full InChI is InChI=1S/C16H18NO2.BF4/c1-17-10-8-13(9-11-17)4-5-14-6-7-15(18-2)16(12-14)19-3;2-1(3,4)5/h4-12H,1-3H3;/q+1;-1/b5-4+;.
What are the key properties of 4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium tetrafluoroborate?
4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium tetrafluoroborate has a molecular weight of 343.13 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium tetrafluoroborate is sourced from PubChem (CID 139055857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).